
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 03:55:47 2023
Arch:   x86_64
Pid:    95116
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.29 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  352 bands from LCAO basis set

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Au             Pd       
                PAu    Pd       Au             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:57:19  -146.542720
iter:   2 03:57:50  -137.102280  -1.25  -1.19
iter:   3 03:58:22  -136.223846  -1.60  -1.26
iter:   4 03:58:54  -150.866425  -1.09  -1.27
iter:   5 03:59:28  -130.666026  -0.75  -1.25
iter:   6 04:00:01  -122.609662  -1.42  -1.57
iter:   7 04:00:33  -115.824619  -1.71  -1.74
iter:   8 04:01:06  -114.023708  -2.14  -1.80
iter:   9 04:01:40  -113.006531  -2.09  -1.90
iter:  10 04:02:13  -113.571458  -2.46  -2.03
iter:  11 04:02:45  -112.831322  -2.93  -2.06
iter:  12 04:03:18  -112.736169  -3.44  -2.14
iter:  13 04:03:52  -112.575524c -2.90  -2.19
iter:  14 04:04:26  -112.492192c -3.16  -2.37
iter:  15 04:04:57  -112.476211c -3.69  -2.58
iter:  16 04:05:30  -112.487091c -4.01  -2.77
iter:  17 04:06:04  -112.474305c -3.77  -2.72
iter:  18 04:06:38  -112.441373c -4.00  -2.86
iter:  19 04:07:10  -112.439709c -4.52  -3.16
iter:  20 04:07:42  -112.439447c -5.18  -3.32
iter:  21 04:08:16  -112.439412c -5.17  -3.36
iter:  22 04:08:50  -112.439936c -5.35  -3.46
iter:  23 04:09:22  -112.438968c -5.47  -3.44
iter:  24 04:09:53  -112.438966c -6.27  -3.59
iter:  25 04:10:28  -112.438596c -5.99  -3.65
iter:  26 04:11:02  -112.438534c -5.76  -3.72
iter:  27 04:11:33  -112.438451c -5.92  -3.87
iter:  28 04:12:06  -112.438560c -6.54  -4.02c
iter:  29 04:12:40  -112.438596c -6.40  -4.06c
iter:  30 04:13:14  -112.438487c -6.47  -4.06c
iter:  31 04:13:47  -112.438591c -6.89  -4.13c
iter:  32 04:14:18  -112.438586c -7.39  -4.29c
iter:  33 04:14:51  -112.438647c -7.14  -4.33c
iter:  34 04:15:26  -112.438631c -7.29  -4.41c
iter:  35 04:15:59  -112.438616c -7.74c -4.51c

Converged after 35 iterations.

Dipole moment: (1.483080, 0.387968, -0.031063) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.474579
Potential:      +30.688694
External:        +0.000000
XC:             +54.945504
Entropy (-ST):   -2.122849
Local:           -2.536811
--------------------------
Free energy:   -113.500041
Extrapolated:  -112.438616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42829    1.45846
  0   288     -0.41393    1.39996
  0   289     -0.38966    1.29335
  0   290     -0.37957    1.24658

  1   287     -0.40661    1.36875
  1   288     -0.38036    1.25030
  1   289     -0.34695    1.08844
  1   290     -0.32213    0.96458


Fermi level: -0.32921

No gap

Forces in eV/Ang:
  0 Au    0.15294    0.01134    0.00576
  1 Pd    0.09078   -0.06076    0.21393
  2 Pd    0.05274    0.28357    0.02421
  3 Au   -0.03942   -0.20417   -0.39591
  4 Au    0.05664    0.21047   -0.53486
  5 Au   -0.11273   -0.13222   -0.48297
  6 Pd   -0.09601    0.04941    0.28515
  7 Pd    0.13683    0.00105    0.18609
  8 Pd   -0.02162    0.10771    0.34643
  9 Pd   -0.00945   -0.02325    0.08854
 10 Pd    0.02971   -0.01444    0.45192
 11 Pd   -0.01414   -0.05290    0.26837
 12 Pd   -0.15977    0.01025   -0.21766
 13 Pd   -0.17497    0.02270   -0.04317
 14 Pd    0.21322    0.02936   -0.14010
 15 Pd    0.14908   -0.22286   -0.08192
 16 Pd    0.02338    0.01177   -0.08828
 17 Pd   -0.09924   -0.01874   -0.00450
 18 Pd   -0.07152    0.29136    0.16145
 19 Au   -0.09738   -0.18139    0.56553
 20 Pd    0.28079    0.00199    0.13059
 21 Pd    0.21720   -0.23374   -0.01764
 22 Pd   -0.15553    0.04754   -0.17991
 23 Pd   -0.05792    0.11270   -0.30045
 24 Au   -0.04947   -0.07059   -0.31713
 25 Pd    0.13393   -0.04013    0.12495
 26 Pd   -0.18105   -0.04423    0.03641
 27 Pd   -0.15560   -0.09712    0.04803
 28 Pd    0.01198    0.03851    0.12754
 29 Pd    0.03175    0.02342    0.04273
 30 Pd    0.07859    0.15692    0.19276
 31 Au    0.06803    0.08167   -0.24504
 32 Pd   -0.12672   -0.13765   -0.43477
 33 Pd    0.17939   -0.00442   -0.00281
 34 Pd   -0.22549    0.04551   -0.18092
 35 Au    0.23929    0.01212    0.73193
 36 Pd    0.19741   -0.11670   -0.07330
 37 Pd   -0.29761   -0.01259   -0.32020
 38 Au   -0.20049    0.11481   -0.01905

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
          Au                                   
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.294943    0.001134   10.069590    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083559    2.192136   10.090407    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592674    4.058413   10.890660    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.788625    1.811426   10.848648    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285313    3.684734   11.653978    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473544    1.452253   11.659167    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962297    3.302259   12.555205    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.190748    1.099211   12.545299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687821    2.941720   13.380558    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894206    0.730412   13.354768    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385203    2.563136   14.210332    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585986    0.361078   14.191978    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058504    2.199237   14.962600    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262152    0.002270   14.980048    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813890    1.834780   15.789580    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602308    4.007769   15.795399    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487154    1.466651   16.613987    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269725    3.661813   16.622366    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169914    1.128242   17.458186    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962160    3.279179   17.498594    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923230    0.732937   18.274326    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711704    2.907575   18.259502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571847    0.371123   19.062501    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376440    2.575851   19.050447    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864367    4.389365   10.037301    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677540    6.590623   10.081509    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364128    6.223844   10.891880    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058921    5.852187   11.712268    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767929    5.499381   12.539444    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487991    5.131504   13.350188    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184924    4.778484   14.184417    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.670950    6.602803   14.959861    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856642    4.382659   14.940888    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400171    6.227825   15.803310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.051933    5.866449   16.604723    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.790659    5.496742   17.515234    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504557    5.117491   18.253936    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147304    4.761534   19.048472    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951849    6.972486   19.078587    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:17:00  -117.787746  -1.57
iter:   2 04:17:38  -141.906109  -1.32  -1.84
iter:   3 04:18:14  -115.015946  -1.87  -1.51
iter:   4 04:18:49  -112.922847  -2.33  -2.07
iter:   5 04:19:24  -112.803652  -3.32  -2.44
iter:   6 04:20:00  -112.818242c -3.36  -2.56
iter:   7 04:20:36  -112.702797c -3.78  -2.50
iter:   8 04:21:10  -112.673127c -3.48  -2.76
iter:   9 04:21:45  -112.671177c -4.10  -2.96
iter:  10 04:22:22  -112.666552c -4.69  -3.05
iter:  11 04:22:58  -112.665264c -4.84  -3.14
iter:  12 04:23:32  -112.663579c -4.77  -3.20
iter:  13 04:24:08  -112.665840c -4.95  -3.38
iter:  14 04:24:45  -112.663707c -5.34  -3.33
iter:  15 04:25:18  -112.663621c -5.49  -3.61
iter:  16 04:25:49  -112.663206c -5.50  -3.71
iter:  17 04:26:20  -112.663555c -5.76  -3.83
iter:  18 04:26:52  -112.663062c -6.26  -3.89
iter:  19 04:27:23  -112.663040c -6.45  -4.01c
iter:  20 04:27:54  -112.663059c -6.67  -4.10c
iter:  21 04:28:25  -112.662936c -6.64  -4.06c
iter:  22 04:28:57  -112.662891c -6.91  -4.23c
iter:  23 04:29:28  -112.662955c -6.94  -4.35c
iter:  24 04:29:58  -112.662879c -6.98  -4.45c
iter:  25 04:30:30  -112.662954c -7.42c -4.44c

Converged after 25 iterations.

Dipole moment: (0.591254, -0.233677, 0.045293) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.386165
Potential:      +34.698607
External:        +0.000000
XC:             +55.642288
Entropy (-ST):   -2.120959
Local:           -2.557205
--------------------------
Free energy:   -113.723434
Extrapolated:  -112.662954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43211    1.44909
  0   288     -0.41543    1.38008
  0   289     -0.40031    1.31364
  0   290     -0.38089    1.22360

  1   287     -0.40660    1.34169
  1   288     -0.37890    1.21415
  1   289     -0.35162    1.08093
  1   290     -0.32870    0.96653


Fermi level: -0.33540

No gap

Forces in eV/Ang:
  0 Au    0.16804   -0.01382    0.06005
  1 Pd    0.07821   -0.04649    0.16683
  2 Pd   -0.08787    0.03465    0.07636
  3 Au    0.03423    0.04017   -0.12513
  4 Au   -0.05847   -0.05353   -0.16624
  5 Au   -0.03988    0.06079   -0.11474
  6 Pd    0.01013    0.00450   -0.07574
  7 Pd   -0.12465    0.04795    0.03790
  8 Pd    0.08498   -0.06674   -0.10704
  9 Pd    0.09696    0.08596   -0.06495
 10 Pd    0.03306    0.00687   -0.14077
 11 Pd    0.01136    0.02431   -0.06118
 12 Pd   -0.02837    0.02872    0.11522
 13 Pd   -0.00003    0.00438    0.03806
 14 Pd   -0.06159    0.05561    0.05828
 15 Pd   -0.08044    0.10952    0.05528
 16 Pd    0.04160   -0.04896    0.00123
 17 Pd    0.06732   -0.00311   -0.06868
 18 Pd    0.07634   -0.04734    0.04801
 19 Au    0.10995    0.01299    0.17955
 20 Pd    0.09876   -0.06479   -0.01373
 21 Pd    0.07095   -0.08666   -0.03320
 22 Pd   -0.04008    0.03965   -0.05943
 23 Pd   -0.05318    0.03039   -0.10975
 24 Au   -0.01152   -0.06625   -0.07305
 25 Pd    0.00897   -0.05441    0.08314
 26 Pd   -0.07613    0.06436    0.04196
 27 Pd   -0.02815    0.01918   -0.02209
 28 Pd   -0.07179   -0.03595   -0.09100
 29 Pd    0.12096   -0.08371    0.01784
 30 Pd   -0.07630   -0.01893   -0.02509
 31 Au   -0.08750   -0.01817    0.27164
 32 Pd   -0.01558    0.03529    0.21667
 33 Pd   -0.05440   -0.02170   -0.00966
 34 Pd    0.18105   -0.04939   -0.01455
 35 Au    0.04791   -0.01550    0.19514
 36 Pd    0.04793   -0.03601   -0.06415
 37 Pd   -0.16370    0.05333   -0.17124
 38 Au   -0.22788    0.07144   -0.05705

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd            Pd                    
                   Pd     Pd                   
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
          Au                                   
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.316532   -0.000112   10.076221    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094041    2.185755   10.113216    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584326    4.068449   10.899466    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791460    1.811253   10.826324    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280235    3.683599   11.624122    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466726    1.455907   11.636039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961267    3.303841   12.553320    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180280    1.104428   12.553528    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696546    2.936879   13.376641    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904498    0.739206   13.349695    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389443    2.563561   14.205099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586903    0.362539   14.191298    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051892    2.202575   14.970256    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258272    0.003248   14.983214    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811944    1.841453   15.792788    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596900    4.014693   15.799571    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492178    1.461609   16.612165    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274817    3.661060   16.614828    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176597    1.129571   17.466963    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971910    3.276567   17.530571    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.940149    0.725963   18.275732    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724200    2.893011   18.255515    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564060    0.376470   19.052078    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369397    2.581639   19.031903    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862023    4.380626   10.022363    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681479    6.583840   10.093282    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351871    6.229835   10.897231    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052425    5.852112   11.710940    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760419    5.496340   12.532413    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501796    5.122957   13.353067    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178401    4.779911   14.185970    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.662980    6.602645   14.983852    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852146    4.383431   14.954721    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398255    6.225377   15.802201    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.066546    5.862108   16.599139    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.801149    5.495331   17.552587    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.514122    5.111005   18.245365    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122980    4.767031   19.022831    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.922725    6.982767   19.071986    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:31:17  -114.092207  -2.23
iter:   2 04:31:48  -124.897366  -1.78  -2.14
iter:   3 04:32:19  -113.746732  -2.28  -1.72
iter:   4 04:32:56  -112.815000  -2.91  -2.30
iter:   5 04:33:38  -112.758058  -3.50  -2.82
iter:   6 04:34:17  -112.748873c -4.22  -2.94
iter:   7 04:34:57  -112.745903c -4.73  -3.14
iter:   8 04:35:39  -112.739920c -4.41  -3.14
iter:   9 04:36:20  -112.739227c -5.01  -3.44
iter:  10 04:37:01  -112.738380c -5.38  -3.56
iter:  11 04:37:41  -112.738766c -5.34  -3.65
iter:  12 04:38:23  -112.738390c -5.81  -3.77
iter:  13 04:39:05  -112.738832c -5.79  -3.79
iter:  14 04:39:45  -112.738400c -6.21  -3.85
iter:  15 04:40:24  -112.738300c -6.27  -3.98
iter:  16 04:41:06  -112.738160c -6.44  -4.22c
iter:  17 04:41:48  -112.738225c -6.84  -4.33c
iter:  18 04:42:29  -112.738087c -7.04  -4.34c
iter:  19 04:43:08  -112.738137c -7.29  -4.45c
iter:  20 04:43:49  -112.738151c -7.19  -4.52c
iter:  21 04:44:31  -112.738135c -7.69c -4.52c

Converged after 21 iterations.

Dipole moment: (0.877896, -0.556387, 0.085343) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.390738
Potential:      +34.597778
External:        +0.000000
XC:             +55.647168
Entropy (-ST):   -2.112909
Local:           -2.535888
--------------------------
Free energy:   -113.794589
Extrapolated:  -112.738135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43861    1.45162
  0   288     -0.41902    1.37031
  0   289     -0.40971    1.32948
  0   290     -0.38418    1.21137

  1   287     -0.41282    1.34324
  1   288     -0.38407    1.21084
  1   289     -0.35641    1.07560
  1   290     -0.33240    0.95570


Fermi level: -0.34126

No gap

Forces in eV/Ang:
  0 Au    0.10697   -0.01636    0.04958
  1 Pd    0.04761   -0.04756    0.06858
  2 Pd   -0.06749   -0.01891    0.03571
  3 Au    0.05080    0.03069   -0.07162
  4 Au   -0.04161   -0.02928   -0.08491
  5 Au    0.00490    0.01497   -0.06782
  6 Pd    0.01518    0.01776   -0.01158
  7 Pd   -0.08623    0.02747    0.05300
  8 Pd    0.02511   -0.01539   -0.07066
  9 Pd   -0.02074    0.02840    0.06062
 10 Pd   -0.01445    0.00525   -0.13901
 11 Pd    0.01418    0.04024   -0.06790
 12 Pd    0.05637   -0.00653    0.10489
 13 Pd    0.04394   -0.01733    0.01393
 14 Pd   -0.06887    0.00835    0.01826
 15 Pd   -0.05624    0.05014    0.01287
 16 Pd    0.03408   -0.03046   -0.05616
 17 Pd    0.07143   -0.03234   -0.09978
 18 Pd    0.08467   -0.04835    0.04765
 19 Au    0.08190    0.02036    0.11223
 20 Pd    0.00586   -0.04180    0.00917
 21 Pd    0.01033   -0.00131   -0.00985
 22 Pd   -0.00530    0.00290   -0.02540
 23 Pd   -0.01697    0.01293   -0.03405
 24 Au   -0.01809   -0.02894   -0.04108
 25 Pd   -0.00315   -0.01368    0.05091
 26 Pd    0.00237    0.04869    0.01928
 27 Pd   -0.02385    0.02493   -0.03222
 28 Pd   -0.02453    0.01500    0.05315
 29 Pd   -0.01627    0.00596    0.03612
 30 Pd   -0.01779   -0.03770   -0.08884
 31 Au   -0.04198   -0.02469    0.04545
 32 Pd    0.02102    0.01242    0.14334
 33 Pd   -0.01359   -0.00298   -0.04466
 34 Pd    0.13757   -0.04563    0.00671
 35 Au   -0.01250    0.00014    0.15612
 36 Pd   -0.03710   -0.00055   -0.03437
 37 Pd   -0.06385    0.04979   -0.07147
 38 Au   -0.16468    0.04433   -0.03213

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd              Au          
             Pd     Pd      Pd                 
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd            Pd                    
                   Pd     Pd                   
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
          Au                                   
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.338459   -0.001377   10.082957    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104687    2.179274   10.136382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575846    4.078642   10.908411    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794338    1.811077   10.803649    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275078    3.682447   11.593798    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459802    1.459619   11.612548    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960220    3.305448   12.551405    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169648    1.109726   12.561885    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705408    2.931961   13.372663    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914952    0.748139   13.344543    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393748    2.563991   14.199784    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587835    0.364023   14.190607    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045176    2.205965   14.978032    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254331    0.004241   14.986430    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809967    1.848231   15.796045    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591407    4.021726   15.803808    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497280    1.456488   16.610314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279990    3.660296   16.607172    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183386    1.130921   17.475878    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.981813    3.273914   17.563049    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.957332    0.718881   18.277161    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.736893    2.878218   18.251466    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556151    0.381902   19.041493    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362243    2.587518   19.013068    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.859643    4.371750   10.007190    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685480    6.576951   10.105240    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.339423    6.235919   10.902667    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045827    5.852035   11.709591    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752791    5.493252   12.525273    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515816    5.114276   13.355991    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171777    4.781360   14.187547    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654886    6.602485   15.008219    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847580    4.384214   14.968770    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396308    6.222890   15.801075    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081388    5.857699   16.593467    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.811804    5.493898   17.590526    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.523837    5.104418   18.236658    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098274    4.772614   18.996787    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.893145    6.993210   19.065282    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:45:32  -113.977558  -2.22
iter:   2 04:46:11  -123.759502  -1.83  -2.17
iter:   3 04:46:53  -113.607813  -2.32  -1.75
iter:   4 04:47:36  -112.818243  -2.97  -2.33
iter:   5 04:48:16  -112.785888  -3.56  -2.87
iter:   6 04:48:55  -112.772288c -4.28  -2.91
iter:   7 04:49:37  -112.770371c -4.71  -3.15
iter:   8 04:50:19  -112.764858c -4.42  -3.15
iter:   9 04:51:00  -112.764405c -5.09  -3.44
iter:  10 04:51:40  -112.763316c -5.30  -3.54
iter:  11 04:52:22  -112.763532c -5.34  -3.63
iter:  12 04:53:04  -112.763193c -5.81  -3.77
iter:  13 04:53:45  -112.763264c -5.93  -3.83
iter:  14 04:54:25  -112.763230c -6.23  -4.01c
iter:  15 04:55:06  -112.763229c -6.32  -4.04c
iter:  16 04:55:48  -112.762997c -6.54  -4.11c
iter:  17 04:56:28  -112.763079c -6.75  -4.28c
iter:  18 04:57:10  -112.762944c -6.91  -4.32c
iter:  19 04:57:51  -112.762973c -7.35  -4.47c
iter:  20 04:58:33  -112.762988c -7.38  -4.57c
iter:  21 04:59:14  -112.762981c -7.68c -4.63c

Converged after 21 iterations.

Dipole moment: (1.164898, -0.884580, 0.126086) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.486939
Potential:      +33.751416
External:        +0.000000
XC:             +55.551655
Entropy (-ST):   -2.103859
Local:           -2.527183
--------------------------
Free energy:   -113.814911
Extrapolated:  -112.762981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44546    1.45655
  0   288     -0.42382    1.36682
  0   289     -0.41719    1.33782
  0   290     -0.38636    1.19493

  1   287     -0.41935    1.34735
  1   288     -0.38901    1.20766
  1   289     -0.36141    1.07259
  1   290     -0.33587    0.94505


Fermi level: -0.34687

No gap

Forces in eV/Ang:
  0 Au    0.04196   -0.02216    0.03978
  1 Pd    0.01722   -0.04872   -0.02980
  2 Pd   -0.05084   -0.07988   -0.00203
  3 Au    0.07120    0.02187   -0.01787
  4 Au   -0.02838   -0.00422   -0.00472
  5 Au    0.05038   -0.02977   -0.02109
  6 Pd    0.02254    0.03187    0.05073
  7 Pd   -0.04900    0.00547    0.06195
  8 Pd   -0.03174    0.03412   -0.03626
  9 Pd   -0.12894   -0.01349    0.16669
 10 Pd   -0.06099    0.00375   -0.13406
 11 Pd    0.01690    0.05455   -0.07481
 12 Pd    0.13952   -0.03876    0.09149
 13 Pd    0.08651   -0.03959   -0.01101
 14 Pd   -0.07543   -0.03300   -0.02073
 15 Pd   -0.03459   -0.01053   -0.02851
 16 Pd    0.02579   -0.01294   -0.11323
 17 Pd    0.07218   -0.06135   -0.13380
 18 Pd    0.08674   -0.04802    0.05001
 19 Au    0.05568    0.03171    0.04578
 20 Pd   -0.09894   -0.01627    0.03335
 21 Pd   -0.06203    0.09493    0.00687
 22 Pd    0.04012   -0.04248    0.01470
 23 Pd    0.02821   -0.01276    0.04541
 24 Au   -0.02284    0.00750   -0.00844
 25 Pd   -0.02043    0.03339    0.01675
 26 Pd    0.08626    0.03435   -0.00076
 27 Pd   -0.01749    0.02812   -0.04130
 28 Pd    0.00945    0.05696    0.18151
 29 Pd   -0.14279    0.08291    0.04394
 30 Pd    0.04850   -0.05432   -0.14577
 31 Au   -0.00528   -0.03009   -0.15568
 32 Pd    0.05430   -0.01521    0.06901
 33 Pd    0.02727    0.01437   -0.07913
 34 Pd    0.09634   -0.04024    0.03455
 35 Au   -0.07716    0.01615    0.11771
 36 Pd   -0.14327    0.04149   -0.01149
 37 Pd    0.06506    0.04925    0.03676
 38 Au   -0.09387    0.01431   -0.00518

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd              Au          
             Pd     Pd      Pd                 
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd            Pd                    
                   Pd     Pd                   
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
          Au                                   
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.349512   -0.003874   10.088878    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109763    2.172563   10.141066    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568349    4.074473   10.911089    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801979    1.812996   10.794525    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270770    3.681778   11.583407    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462304    1.457927   11.602817    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961974    3.309001   12.555729    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161676    1.111937   12.570507    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705226    2.933669   13.368122    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906085    0.749706   13.358714    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389366    2.564477   14.185609    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589726    0.369636   14.183433    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056159    2.203385   14.989075    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261178    0.000821   14.986395    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802296    1.847289   15.795059    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586447    4.022872   15.802426    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501363    1.453632   16.598964    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288428    3.654236   16.592059    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193732    1.126944   17.483537    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.990203    3.275982   17.578028    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.953592    0.715078   18.280836    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.735181    2.882365   18.250814    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557347    0.379639   19.039415    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362599    2.588242   19.011205    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.856697    4.369589   10.001393    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684888    6.577891   10.110706    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.343523    6.241094   10.904350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041989    5.854627   11.705273    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751253    5.497673   12.540229    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506799    5.119359   13.361104    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174286    4.776755   14.174346    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651831    6.599623   15.001159    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851201    4.382960   14.979589    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398351    6.223453   15.793224    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095144    5.852503   16.594840    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.808019    5.494974   17.614137    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.513475    5.106184   18.232754    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.096395    4.779055   18.991792    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.874711    6.997956   19.062640    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:00:14  -113.011332  -2.51
iter:   2 05:00:55  -114.112461  -2.82  -2.56
iter:   3 05:01:35  -112.912081  -3.08  -2.15
iter:   4 05:02:16  -112.816750  -4.06  -2.64
iter:   5 05:02:58  -112.803866c -4.50  -3.00
iter:   6 05:03:40  -112.798126c -4.55  -3.12
iter:   7 05:04:19  -112.796542c -4.71  -3.28
iter:   8 05:05:00  -112.796168c -4.99  -3.43
iter:   9 05:05:42  -112.796044c -5.47  -3.57
iter:  10 05:06:21  -112.797116c -5.51  -3.62
iter:  11 05:06:55  -112.795494c -5.64  -3.57
iter:  12 05:07:26  -112.795590c -6.18  -3.86
iter:  13 05:08:00  -112.795283c -6.12  -3.94
iter:  14 05:08:36  -112.795148c -6.24  -4.14c
iter:  15 05:09:11  -112.795079c -6.56  -4.30c
iter:  16 05:09:46  -112.795071c -6.99  -4.37c
iter:  17 05:10:22  -112.795141c -7.28  -4.36c
iter:  18 05:10:57  -112.795117c -7.37  -4.41c
iter:  19 05:11:31  -112.795199c -7.27  -4.52c
iter:  20 05:12:07  -112.795202c -7.72c -4.64c

Converged after 20 iterations.

Dipole moment: (1.357127, -0.803863, 0.115745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.510569
Potential:      +34.590592
External:        +0.000000
XC:             +55.674640
Entropy (-ST):   -2.097317
Local:           -2.501206
--------------------------
Free energy:   -113.843860
Extrapolated:  -112.795202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45069    1.46086
  0   288     -0.42980    1.37474
  0   289     -0.42154    1.33872
  0   290     -0.39019    1.19342

  1   287     -0.42492    1.35359
  1   288     -0.39459    1.21451
  1   289     -0.36522    1.07093
  1   290     -0.33909    0.94046


Fermi level: -0.35101

No gap

Forces in eV/Ang:
  0 Au    0.00655   -0.02226    0.00396
  1 Pd    0.02215   -0.01498   -0.01570
  2 Pd   -0.02432   -0.01321   -0.00557
  3 Au    0.01536   -0.01220    0.02922
  4 Au   -0.01156    0.01832    0.01424
  5 Au    0.04176   -0.01696   -0.02134
  6 Pd    0.01647    0.00429    0.00955
  7 Pd    0.01046    0.02154    0.02648
  8 Pd   -0.05677    0.00828   -0.01466
  9 Pd   -0.05963    0.00606    0.01286
 10 Pd   -0.01747    0.02037   -0.06702
 11 Pd    0.00581    0.02248   -0.04639
 12 Pd    0.04606    0.00241    0.04008
 13 Pd    0.01179   -0.01075    0.00614
 14 Pd    0.00892   -0.03372    0.01718
 15 Pd    0.00092   -0.03386   -0.00535
 16 Pd    0.01563    0.00775   -0.04816
 17 Pd    0.01941   -0.01966   -0.04238
 18 Pd    0.04209   -0.01407    0.03026
 19 Au   -0.00262    0.01140    0.03028
 20 Pd   -0.05929   -0.01045    0.00793
 21 Pd   -0.01773    0.02423    0.00013
 22 Pd   -0.02381   -0.01303   -0.04433
 23 Pd    0.02250    0.02015   -0.01299
 24 Au   -0.01194    0.00665    0.03796
 25 Pd    0.02429    0.02476    0.05903
 26 Pd    0.01349    0.00942    0.01152
 27 Pd    0.01146   -0.01051   -0.03082
 28 Pd   -0.01676    0.00461    0.04213
 29 Pd   -0.05816    0.05294   -0.02467
 30 Pd    0.03247   -0.01734   -0.08569
 31 Au    0.01391   -0.03917    0.00986
 32 Pd    0.02972   -0.03066    0.04107
 33 Pd    0.05422    0.00476   -0.03172
 34 Pd    0.00423   -0.02360   -0.02025
 35 Au   -0.06404    0.04077    0.06058
 36 Pd   -0.03824    0.00619   -0.02457
 37 Pd    0.01566    0.00147    0.01781
 38 Au   -0.02428    0.01994    0.04835

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd              Au          
             Pd     Pd      Pd                 
              Pd      Pd     Au                
        Pd             Pd             Au       
                PPd             Pd             
           Pd            Pd                    
                   Pd     Pd                   
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.357443   -0.008056   10.092237    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116366    2.167378   10.144298    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561268    4.073442   10.912605    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806748    1.811540   10.792145    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267021    3.684228   11.577001    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467832    1.455577   11.592569    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964633    3.310880   12.558070    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159291    1.116682   12.578306    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698353    2.934500   13.364222    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896832    0.752635   13.363404    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386436    2.567701   14.171240    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591243    0.374676   14.174693    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064539    2.203700   14.999203    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263893   -0.001469   14.987864    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801385    1.843288   15.797878    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584371    4.019306   15.802005    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505689    1.453113   16.588478    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294395    3.649593   16.580439    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203873    1.124223   17.491736    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993750    3.277631   17.592652    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.947102    0.711243   18.283297    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.734539    2.884211   18.249914    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552590    0.378134   19.030258    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364696    2.592559   19.005187    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853697    4.368356   10.002588    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689147    6.580532   10.123149    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344219    6.244925   10.907512    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041408    5.853672   11.699353    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746974    5.498960   12.549129    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498399    5.126969   13.359321    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178593    4.773332   14.158579    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651661    6.593075   15.005121    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855654    4.378149   14.990839    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.406677    6.223849   15.786267    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101936    5.846866   16.591053    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.799596    5.501055   17.636588    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506988    5.106294   18.226459    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093558    4.781958   18.988210    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.860806    7.004121   19.067904    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:13:02  -113.130496  -2.62
iter:   2 05:13:37  -116.983989  -2.41  -2.46
iter:   3 05:14:12  -112.880526  -2.84  -1.91
iter:   4 05:14:48  -112.822717  -3.66  -2.82
iter:   5 05:15:23  -112.816957c -4.56  -3.10
iter:   6 05:15:59  -112.814845c -4.83  -3.26
iter:   7 05:16:33  -112.813312c -4.92  -3.33
iter:   8 05:17:07  -112.812842c -5.13  -3.56
iter:   9 05:17:40  -112.812842c -5.60  -3.73
iter:  10 05:18:15  -112.813117c -5.70  -3.74
iter:  11 05:18:50  -112.812369c -5.81  -3.69
iter:  12 05:19:22  -112.812355c -6.29  -4.00
iter:  13 05:19:58  -112.812080c -6.29  -4.07c
iter:  14 05:20:35  -112.812062c -6.68  -4.34c
iter:  15 05:21:09  -112.812011c -6.81  -4.40c
iter:  16 05:21:45  -112.812002c -7.22  -4.49c
iter:  17 05:22:21  -112.812035c -7.44c -4.50c

Converged after 17 iterations.

Dipole moment: (1.351071, -0.728704, 0.105170) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -199.303618
Potential:      +34.357511
External:        +0.000000
XC:             +55.681136
Entropy (-ST):   -2.090868
Local:           -2.501628
--------------------------
Free energy:   -113.857469
Extrapolated:  -112.812035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45389    1.46609
  0   288     -0.43341    1.38223
  0   289     -0.42419    1.34218
  0   290     -0.39135    1.19004

  1   287     -0.42746    1.35654
  1   288     -0.39767    1.22027
  1   289     -0.36652    1.06811
  1   290     -0.33948    0.93308


Fermi level: -0.35288

No gap

Forces in eV/Ang:
  0 Au    0.00931   -0.00731   -0.00739
  1 Pd   -0.00877   -0.00349   -0.00010
  2 Pd    0.00250   -0.00063   -0.00135
  3 Au    0.00936   -0.00938    0.04047
  4 Au    0.00466    0.00550    0.00674
  5 Au    0.01861    0.00245   -0.01078
  6 Pd   -0.00286   -0.00858   -0.00096
  7 Pd    0.01941    0.01011   -0.00721
  8 Pd   -0.02126   -0.00474    0.00330
  9 Pd   -0.01557    0.00507    0.01368
 10 Pd   -0.00307    0.02551   -0.01733
 11 Pd    0.00296    0.00801   -0.02940
 12 Pd   -0.00150   -0.01141    0.00841
 13 Pd    0.00406    0.00913   -0.00080
 14 Pd    0.02096   -0.03833    0.01814
 15 Pd    0.01713   -0.01479   -0.00614
 16 Pd    0.02426    0.01224   -0.00707
 17 Pd   -0.00410    0.00653   -0.00467
 18 Pd   -0.01833    0.00005    0.01409
 19 Au   -0.01833   -0.00124    0.01263
 20 Pd   -0.01408    0.00191   -0.00406
 21 Pd   -0.00377   -0.00106   -0.00458
 22 Pd   -0.01251   -0.00002   -0.05113
 23 Pd    0.00736    0.00359   -0.03303
 24 Au    0.00635    0.00479    0.04670
 25 Pd   -0.00234    0.00593    0.04077
 26 Pd    0.00667   -0.00325    0.00541
 27 Pd    0.01999    0.00395   -0.01815
 28 Pd   -0.02383   -0.00064    0.00912
 29 Pd   -0.01555    0.01850   -0.01706
 30 Pd    0.00961    0.00449   -0.02424
 31 Au    0.01713   -0.02281    0.04426
 32 Pd    0.01032   -0.02109    0.01311
 33 Pd    0.02267   -0.01543   -0.02848
 34 Pd   -0.02391    0.00560   -0.00289
 35 Au   -0.03380    0.01196    0.02093
 36 Pd    0.00296   -0.00310   -0.03620
 37 Pd   -0.00186    0.00113    0.00093
 38 Au   -0.01949    0.02319    0.03763

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd              Au          
             Pd     Pd                         
              Pd      Pd    PAu                
        Pd             Pd             Au       
                PPd             Pd             
           Pd            Pd                    
                   Pd     Pd                   
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Au             
           Au                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     6.364119   -0.010910   10.093434    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118315    2.163827   10.147045    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557883    4.072738   10.913690    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811091    1.809973   10.795032    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.265661    3.685666   11.572954    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.472476    1.455076   11.585104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965231    3.310833   12.559383    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159730    1.120241   12.581425    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693381    2.934155   13.362671    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890512    0.754907   13.369298    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384479    2.572675   14.161653    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592523    0.378460   14.166323    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068476    2.201698   15.005746    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266377   -0.001316   14.988282    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802904    1.836316   15.801414    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585306    4.016427   15.800833    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511644    1.454124   16.582151    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297239    3.648096   16.573248    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206166    1.122819   17.498092    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993873    3.278159   17.603016    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.943085    0.709440   18.284149    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.734001    2.884718   18.248663    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549150    0.377499   19.018872    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366214    2.594761   18.997195    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853153    4.367973   10.008402    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690108    6.582110   10.134565    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345673    6.246724   10.909800    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043321    5.854453   11.693991    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741473    5.499936   12.555626    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492452    5.132638   13.357235    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181547    4.772268   14.147916    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653384    6.587133   15.012708    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859003    4.373268   14.998595    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412937    6.221593   15.778361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103302    5.844964   16.589492    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791703    5.504818   17.652353    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504069    5.105889   18.217969    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091064    4.784380   18.985298    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.849152    7.010800   19.074486    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:23:16  -112.951133  -2.90
iter:   2 05:23:49  -114.926852  -2.76  -2.65
iter:   3 05:24:23  -112.836124  -3.16  -2.05
iter:   4 05:25:00  -112.823161  -4.09  -3.13
iter:   5 05:25:36  -112.822043c -4.92  -3.36
iter:   6 05:26:11  -112.821205c -5.19  -3.46
iter:   7 05:26:46  -112.820783c -5.17  -3.58
iter:   8 05:27:24  -112.820838c -5.63  -3.83
iter:   9 05:28:01  -112.820642c -6.03  -3.86
iter:  10 05:28:34  -112.820699c -5.91  -3.94
iter:  11 05:29:09  -112.820466c -6.29  -4.04c
iter:  12 05:29:46  -112.820553c -6.52  -4.22c
iter:  13 05:30:22  -112.820364c -6.64  -4.29c
iter:  14 05:30:55  -112.820326c -6.96  -4.55c
iter:  15 05:31:31  -112.820344c -7.29  -4.64c
iter:  16 05:32:08  -112.820331c -7.53c -4.63c

Converged after 16 iterations.

Dipole moment: (1.367329, -0.838765, 0.116926) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.885985
Potential:      +34.006981
External:        +0.000000
XC:             +55.611632
Entropy (-ST):   -2.085841
Local:           -2.510039
--------------------------
Free energy:   -113.863252
Extrapolated:  -112.820331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45556    1.46947
  0   288     -0.43536    1.38708
  0   289     -0.42478    1.34122
  0   290     -0.39204    1.18945

  1   287     -0.42890    1.35928
  1   288     -0.39905    1.22301
  1   289     -0.36679    1.06544
  1   290     -0.33888    0.92610


Fermi level: -0.35368

No gap

Forces in eV/Ang:
  0 Au    0.00218   -0.00280   -0.02342
  1 Pd    0.00381    0.00842    0.00031
  2 Pd    0.01399    0.00905    0.00486
  3 Au   -0.01668   -0.00586    0.03030
  4 Au    0.01199    0.00839    0.00476
  5 Au    0.01019    0.00926   -0.00295
  6 Pd   -0.00915   -0.00991    0.00207
  7 Pd    0.00836    0.00673   -0.00904
  8 Pd    0.00046   -0.00453    0.01437
  9 Pd    0.00978   -0.00620    0.00976
 10 Pd    0.01045    0.01562    0.00315
 11 Pd    0.01483    0.00073   -0.00719
 12 Pd   -0.02036   -0.00633    0.00297
 13 Pd   -0.00415    0.01024    0.00166
 14 Pd    0.02366   -0.01543    0.01537
 15 Pd    0.00619   -0.01424   -0.00461
 16 Pd    0.00880    0.00515   -0.01440
 17 Pd    0.00381    0.01493   -0.00265
 18 Pd   -0.02297   -0.00112    0.00176
 19 Au   -0.02099   -0.00821   -0.00893
 20 Pd    0.00058   -0.00020   -0.00230
 21 Pd   -0.00073   -0.00141   -0.01272
 22 Pd   -0.00920    0.00224   -0.04121
 23 Pd   -0.00594    0.00684   -0.02255
 24 Au    0.01188   -0.01159    0.03335
 25 Pd    0.00488    0.00009    0.02452
 26 Pd   -0.00298   -0.00548   -0.00169
 27 Pd    0.00864    0.00562   -0.00503
 28 Pd   -0.00880   -0.00564    0.00842
 29 Pd    0.00645   -0.00340   -0.01943
 30 Pd    0.00735    0.01325    0.00735
 31 Au   -0.00752   -0.01039    0.04468
 32 Pd   -0.00980   -0.01435    0.01039
 33 Pd    0.01108   -0.01012   -0.02608
 34 Pd   -0.01562    0.00844   -0.00517
 35 Au   -0.01260   -0.00500    0.00050
 36 Pd    0.00694   -0.00235   -0.03243
 37 Pd   -0.01205    0.00367   -0.00506
 38 Au   -0.01055    0.01780    0.02861

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.796    20.796   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.599    82.599   1.4% ||
Hamiltonian:                                14.186     0.065   0.0% |
 Atomic:                                     3.713     2.789   0.0% |
  XC Correction:                             0.923     0.923   0.0% |
 Calculate atomic Hamiltonians:              5.863     5.863   0.1% |
 Communicate:                                0.079     0.079   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 4.428     4.428   0.1% |
LCAO initialization:                        49.382     0.322   0.0% |
 LCAO eigensolver:                           4.133     0.002   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.358     0.358   0.0% |
  Orbital Layouts:                           0.224     0.224   0.0% |
  Potential matrix:                          3.476     3.476   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              43.939    43.939   0.8% |
 Set positions (LCAO WFS):                   0.988     0.217   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.514     0.514   0.0% |
  ST tci:                                    0.198     0.198   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.357     0.357   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5595.192   543.055   9.4% |---|
 Davidson:                                4321.709   839.980  14.5% |-----|
  Apply H:                                 420.977   410.200   7.1% |--|
   HMM T:                                   10.777    10.777   0.2% |
  Subspace diag:                           740.769     0.039   0.0% |
   calc_h_matrix:                          545.326   128.931   2.2% ||
    Apply H:                               416.395   405.336   7.0% |--|
     HMM T:                                 11.059    11.059   0.2% |
   diagonalize:                             16.484    16.484   0.3% |
   rotate_psi:                             178.920   178.920   3.1% ||
  calc. matrices:                         1617.508   780.531  13.5% |----|
   Apply H:                                836.977   815.384  14.1% |-----|
    HMM T:                                  21.593    21.593   0.4% |
  diagonalize:                             340.532   340.532   5.9% |-|
  rotate_psi:                              361.943   361.943   6.2% |-|
 Density:                                  434.995     0.007   0.0% |
  Atomic density matrices:                   1.168     1.168   0.0% |
  Mix:                                     168.763   168.763   2.9% ||
  Multipole moments:                         0.089     0.089   0.0% |
  Pseudo density:                          264.968   264.961   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              278.697     1.369   0.0% |
  Atomic:                                   56.615    37.574   0.6% |
   XC Correction:                           19.040    19.040   0.3% |
  Calculate atomic Hamiltonians:           126.742   126.742   2.2% ||
  Communicate:                               0.758     0.758   0.0% |
  Poisson:                                   0.813     0.813   0.0% |
  XC 3D grid:                               92.400    92.400   1.6% ||
 Orthonormalize:                            16.737     0.003   0.0% |
  calc_s_matrix:                             2.986     2.986   0.1% |
  inverse-cholesky:                          0.232     0.232   0.0% |
  projections:                               9.145     9.145   0.2% |
  rotate_psi_s:                              4.370     4.370   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.298    31.298   0.5% |
-------------------------------------------------------------------
Total:                                              5793.841 100.0%

Memory usage: 944.91 MiB
Date: Mon Mar 27 05:32:21 2023
